1-(oxan-4-yl)oct-1-en-3-one

C13H22O2 — CID 56992056

IUPAC1-(oxan-4-yl)oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1CCOCC1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-13(14)7-6-12-8-10-15-11-9-12/h6-7,12H,2-5,8-11H2,1H3
InChIKeySDORYPIHAZXIAK-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds6

About 1-(oxan-4-yl)oct-1-en-3-one

1-(oxan-4-yl)oct-1-en-3-one (PubChem CID 56992056) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(oxan-4-yl)oct-1-en-3-one.

Molecular Properties

Compound Name1-(oxan-4-yl)oct-1-en-3-one
PubChem CID56992056
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(oxan-4-yl)oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1CCOCC1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-13(14)7-6-12-8-10-15-11-9-12/h6-7,12H,2-5,8-11H2,1H3
InChIKeySDORYPIHAZXIAK-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)oct-1-en-3-one?
The IUPAC name of 1-(oxan-4-yl)oct-1-en-3-one (CID 56992056) is 1-(oxan-4-yl)oct-1-en-3-one.
What is the SMILES notation for 1-(oxan-4-yl)oct-1-en-3-one?
The canonical SMILES for 1-(oxan-4-yl)oct-1-en-3-one is CCCCCC(=O)C=CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)oct-1-en-3-one?
The InChIKey is SDORYPIHAZXIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-13(14)7-6-12-8-10-15-11-9-12/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 1-(oxan-4-yl)oct-1-en-3-one?
1-(oxan-4-yl)oct-1-en-3-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)oct-1-en-3-one is sourced from PubChem (CID 56992056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).